################################################################### # If you used Vina-GPU in your work, please cite: # # # # Tang, S.; Chen, R.; Lin, M.; Lin, Q.; Zhu, Y.; Ding, J.; Hu, H.;# # Ling, M.; Wu, J. Accelerating AutoDock Vina with GPUs. # # Molecules 2022, 27, 3041. # # https://doi.org/10.3390/molecules27093041 # # # # And also the origin AutoDock Vina paper: # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # ################################################################### WARNING: The search space volume > 27000 Angstrom^3 (See FAQ) Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: 701967124 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.2 0.000 0.000 2 -6.8 16.847 22.554 3 -6.8 5.877 14.440 4 -6.7 14.732 20.809 5 -6.7 3.918 10.308 6 -6.7 7.127 12.937 7 -6.7 4.893 11.112 8 -6.6 17.186 21.849 9 -6.6 14.065 20.877 10 -6.6 15.734 21.935 11 -6.6 2.880 11.551 12 -6.6 2.340 4.841 13 -6.5 5.740 14.072 14 -6.5 15.482 22.445 15 -6.5 6.388 13.813 16 -6.5 3.414 9.395 17 -6.4 19.093 24.968 18 -6.4 5.529 13.467 19 -6.4 7.016 13.231 20 -6.3 15.364 20.407 Writing output ... done.